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GNF-Pf-3748

ID: ALA583196

Chembl Id: CHEMBL583196

PubChem CID: 681763

Max Phase: Preclinical

Molecular Formula: C15H14ClN3O4

Molecular Weight: 335.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: GNF-Pf-3748 | GNF-Pf-3748|Cambridge id 5351212|Oprea1_623381|Oprea1_642033|BDBM3741|CHEMBL583196|cid_681763|AKOS000670635|CCG-104757|VU0015824-2|SR-01000407436|SR-01000407436-1|1-(3-CHLOROPHENYL)-4-(5-NITROFURAN-2-CARBONYL)PIPERAZINE

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2cccc(Cl)c2)CC1

Standard InChI:  InChI=1S/C15H14ClN3O4/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2

Standard InChI Key:  NVHGUQMIITYUCB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium yoelii (6656 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VMA11 V-type proton ATPase subunit c' (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 335.75Molecular Weight (Monoisotopic): 335.0673AlogP: 2.80#Rotatable Bonds: 3
Polar Surface Area: 79.83Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.56CX LogP: 2.70CX LogD: 2.70
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.64Np Likeness Score: -2.18

References

1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]
2. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA..  (2011)  Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery.,  334  (6061): [PMID:22096101] [10.1126/science.1211936]
3. PubChem BioAssay data set,